ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate

C13H15Br2NO3 — CID 62855766

IUPACethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Br)CC)c(Br)c1
InChIInChI=1S/C13H15Br2NO3/c1-3-9(14)12(17)16-11-6-5-8(7-10(11)15)13(18)19-4-2/h5-7,9H,3-4H2,1-2H3,(H,16,17)
InChIKeyDMLKYKXLPFAIAW-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.74
Rot. Bonds5

About ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate

ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate (PubChem CID 62855766) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
PubChem CID62855766
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Nameethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Br)CC)c(Br)c1
InChIInChI=1S/C13H15Br2NO3/c1-3-9(14)12(17)16-11-6-5-8(7-10(11)15)13(18)19-4-2/h5-7,9H,3-4H2,1-2H3,(H,16,17)
InChIKeyDMLKYKXLPFAIAW-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate (CID 62855766) is ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C(Br)CC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate?
The InChIKey is DMLKYKXLPFAIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-3-9(14)12(17)16-11-6-5-8(7-10(11)15)13(18)19-4-2/h5-7,9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate?
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate has a molecular weight of 393.08 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate is sourced from PubChem (CID 62855766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).